Chemical Components in the PDB

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QBT : Summary

Code

QBT

One-letter code

X

Molecule name

[(2R,3S,5R)-3-HYDROXY-5-[(5S)-5-METHYL-2,4-DIOXO-1,3-DIAZINAN-1-YL]OXOLAN-2-YL]METHYL DIHYDROGEN PHOSPHATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(2R,3S,5R)-3-hydroxy-5-[(5S)-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H17 N2 O8 P

Formal charge

0

Molecular weight

324.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 C[CH]1CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.6.1 CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.352 C[C@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.6.1 C[C@H]1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H17N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18)/t5-,6-,7+,8+/m0/s1

IUPAC InChI key

PGRQANKWVMVANW-RULNZFCNSA-N
QBT

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-08

Last modified at

2022-06-13

Status

Released

Obsoleted

Not Assigned